#!/bin/sh

info='
   hfsrlda_sym
   -------------
   Molecule:         H2O 
   Wave Function:    srDFT HF-srLDA (mu=0.4)    
   Test Purpose:     Check srLDA functional at the (long-range) HF level w/symmetry. Includes
                     f-functions
'

molecule='INTGRL
H20
Test including f-functions
    2    
        8.    1    4    1    1    1    1
O     0.0  0.0000000000          0.0
    4    0    
87.0
18.34
3.23
1.0
    2    0    
3.67
1.0
    1    0    
1.0
    1    0    
1.0
        1.    2    2    1    1
H1    1.430    0.0  1.1
H2   -1.430    0.0  1.1
    2    0 
4.2321
1.22
    1    0   
1.0 
'

dalton='**DALTON INPUT
.RUN WAVE
**WAVE FUNCTIONS
.HFSRDFT
.SRFUN
SRXLDA SRCLDA
*SCF INPUT
.PRINT
6
**INTEGRALS
.NOSUP
*TWOINT
.DOSRIN
.ERF
0.4
**END OF INPUT
'

test='
check_scfsrdft_energy HF-SRDFT -72.681085876738 5e-7
'                    

. ./functions || { echo "'functions' library not found." ; exit 1; }
check_gen_input "$0" "$info" "$molecule" "$dalton" "$test"
